FMO DATABASE

FMODB ID: QYL4Y

Calculation Name: 5HU7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5HU7

Chain ID: A

ChEMBL ID:

UniProt ID: C0ZGQ4

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	261
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3497576.149564
FMO2-HF: Nuclear repulsion	3394397.363307
FMO2-HF: Total energy	-103178.786257
FMO2-MP2: Total energy	-103477.651538

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:2848:ASP)

Summations of interaction energy for fragment #1(A:2848:ASP)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
136.747	143.184	1.101	-3.754	-3.784	0.037

Interaction energy analysis for fragmet #1(A:2848:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.966 / q_NPA : -0.990

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	2850	LEU	0	-0.027	0.004	3.883	-2.302	-0.972	-0.018	-0.581	-0.731	0.001
4	A	2851	HIS	0	0.042	0.024	6.575	-2.359	-2.359	0.000	0.000	0.000	0.000
5	A	2852	PRO	0	-0.018	-0.012	9.017	1.113	1.113	0.000	0.000	0.000	0.000
6	A	2853	LEU	0	-0.014	-0.016	10.577	-0.266	-0.266	0.000	0.000	0.000	0.000
7	A	2854	LEU	0	0.021	0.045	10.112	-0.745	-0.745	0.000	0.000	0.000	0.000
8	A	2855	HIS	0	-0.007	-0.012	6.972	3.893	3.893	0.000	0.000	0.000	0.000
9	A	2856	LYS	1	0.898	0.933	2.653	-77.837	-72.730	1.119	-3.173	-3.053	0.036
10	A	2857	ASN	0	0.047	0.052	6.769	-6.004	-6.004	0.000	0.000	0.000	0.000
11	A	2858	THR	0	-0.070	-0.066	8.727	1.793	1.793	0.000	0.000	0.000	0.000
12	A	2859	SER	0	0.026	0.009	11.188	-2.459	-2.459	0.000	0.000	0.000	0.000
13	A	2860	ASP	-1	-0.898	-0.958	13.812	18.227	18.227	0.000	0.000	0.000	0.000
14	A	2861	LEU	0	-0.090	-0.057	16.562	-0.555	-0.555	0.000	0.000	0.000	0.000
15	A	2862	TYR	0	-0.071	-0.036	20.063	-0.994	-0.994	0.000	0.000	0.000	0.000
16	A	2863	GLU	-1	-0.800	-0.873	18.439	15.322	15.322	0.000	0.000	0.000	0.000
17	A	2864	LEU	0	0.006	0.024	14.885	1.087	1.087	0.000	0.000	0.000	0.000
18	A	2865	ARG	1	0.912	0.937	14.115	-19.835	-19.835	0.000	0.000	0.000	0.000
19	A	2866	TYR	0	-0.015	-0.001	10.062	2.748	2.748	0.000	0.000	0.000	0.000
20	A	2867	SER	0	0.004	-0.008	10.489	-1.818	-1.818	0.000	0.000	0.000	0.000
21	A	2868	SER	0	-0.021	-0.033	9.959	4.259	4.259	0.000	0.000	0.000	0.000
22	A	2869	SER	0	-0.040	-0.010	11.094	-2.121	-2.121	0.000	0.000	0.000	0.000
23	A	2870	PHE	0	-0.039	-0.008	11.969	1.120	1.120	0.000	0.000	0.000	0.000
24	A	2871	THR	0	0.001	-0.014	13.891	-1.178	-1.178	0.000	0.000	0.000	0.000
25	A	2872	GLY	0	0.025	0.018	16.248	-0.950	-0.950	0.000	0.000	0.000	0.000
26	A	2873	GLN	0	-0.028	-0.026	15.174	-1.052	-1.052	0.000	0.000	0.000	0.000
27	A	2874	GLU	-1	-0.803	-0.908	11.733	20.020	20.020	0.000	0.000	0.000	0.000
28	A	2875	LEU	0	0.009	-0.008	13.421	-0.867	-0.867	0.000	0.000	0.000	0.000
29	A	2876	PHE	0	0.035	-0.003	15.149	-0.712	-0.712	0.000	0.000	0.000	0.000
30	A	2877	MET	0	-0.036	0.014	16.151	-0.703	-0.703	0.000	0.000	0.000	0.000
31	A	2878	ALA	0	-0.025	0.001	18.131	-0.667	-0.667	0.000	0.000	0.000	0.000
32	A	2879	ASP	-1	-0.857	-0.919	19.582	10.949	10.949	0.000	0.000	0.000	0.000
33	A	2880	HIS	1	0.888	0.945	23.101	-10.474	-10.474	0.000	0.000	0.000	0.000
34	A	2881	LEU	0	-0.060	-0.048	25.314	-0.153	-0.153	0.000	0.000	0.000	0.000
35	A	2882	GLY	0	-0.003	0.016	22.242	-0.218	-0.218	0.000	0.000	0.000	0.000
36	A	2883	ASN	0	-0.048	-0.023	19.725	-0.172	-0.172	0.000	0.000	0.000	0.000
37	A	2884	GLY	0	0.082	0.035	23.362	-0.475	-0.475	0.000	0.000	0.000	0.000
38	A	2885	GLN	0	-0.015	0.002	24.651	0.519	0.519	0.000	0.000	0.000	0.000
39	A	2886	ARG	1	0.829	0.914	20.592	-13.342	-13.342	0.000	0.000	0.000	0.000
40	A	2887	PHE	0	0.060	0.039	24.796	0.464	0.464	0.000	0.000	0.000	0.000
41	A	2888	PHE	0	-0.026	-0.013	17.479	0.316	0.316	0.000	0.000	0.000	0.000
42	A	2889	PRO	0	0.026	0.004	20.603	-0.430	-0.430	0.000	0.000	0.000	0.000
43	A	2890	LEU	0	0.043	0.016	22.894	0.433	0.433	0.000	0.000	0.000	0.000
44	A	2891	ILE	0	0.022	0.000	22.342	0.223	0.223	0.000	0.000	0.000	0.000
45	A	2892	ALA	0	0.001	0.011	18.814	0.543	0.543	0.000	0.000	0.000	0.000
46	A	2893	TYR	0	0.052	0.031	19.155	1.007	1.007	0.000	0.000	0.000	0.000
47	A	2894	LEU	0	-0.004	0.005	21.067	0.316	0.316	0.000	0.000	0.000	0.000
48	A	2895	GLU	-1	-0.737	-0.868	16.636	17.617	17.617	0.000	0.000	0.000	0.000
49	A	2896	MET	0	-0.028	-0.010	15.168	0.916	0.916	0.000	0.000	0.000	0.000
50	A	2897	ALA	0	0.030	0.019	16.505	0.895	0.895	0.000	0.000	0.000	0.000
51	A	2898	ARG	1	0.875	0.939	15.763	-17.125	-17.125	0.000	0.000	0.000	0.000
52	A	2899	ALA	0	-0.035	-0.015	13.440	0.281	0.281	0.000	0.000	0.000	0.000
53	A	2900	ALA	0	-0.013	-0.006	14.183	1.025	1.025	0.000	0.000	0.000	0.000
54	A	2901	VAL	0	0.045	0.015	15.218	0.430	0.430	0.000	0.000	0.000	0.000
55	A	2902	LYS	1	0.935	0.972	15.172	-19.147	-19.147	0.000	0.000	0.000	0.000
56	A	2903	GLN	0	-0.055	-0.028	10.376	1.540	1.540	0.000	0.000	0.000	0.000
57	A	2904	ALA	0	-0.015	0.004	13.765	0.471	0.471	0.000	0.000	0.000	0.000
58	A	2905	ALA	0	-0.049	-0.010	16.210	-1.112	-1.112	0.000	0.000	0.000	0.000
59	A	2913	SER	0	-0.053	-0.047	22.823	-0.285	-0.285	0.000	0.000	0.000	0.000
60	A	2914	GLY	0	0.032	0.032	23.288	0.408	0.408	0.000	0.000	0.000	0.000
61	A	2915	ILE	0	-0.006	-0.009	20.820	0.207	0.207	0.000	0.000	0.000	0.000
62	A	2916	ARG	1	0.853	0.923	25.367	-10.171	-10.171	0.000	0.000	0.000	0.000
63	A	2917	MET	0	-0.078	-0.023	23.271	0.415	0.415	0.000	0.000	0.000	0.000
64	A	2918	SER	0	0.078	0.024	27.315	-0.281	-0.281	0.000	0.000	0.000	0.000
65	A	2919	HIS	0	-0.064	-0.030	29.619	0.230	0.230	0.000	0.000	0.000	0.000
66	A	2920	VAL	0	-0.011	0.004	26.667	0.209	0.209	0.000	0.000	0.000	0.000
67	A	2921	ALA	0	-0.014	-0.015	28.546	-0.446	-0.446	0.000	0.000	0.000	0.000
68	A	2922	THR	0	-0.020	-0.009	26.542	0.529	0.529	0.000	0.000	0.000	0.000
69	A	2923	ASP	-1	-0.880	-0.951	28.598	10.396	10.396	0.000	0.000	0.000	0.000
70	A	2924	ASP	-1	-0.916	-0.953	28.507	10.289	10.289	0.000	0.000	0.000	0.000
71	A	2925	PRO	0	-0.014	-0.009	27.179	0.582	0.582	0.000	0.000	0.000	0.000
72	A	2926	LEU	0	-0.008	0.013	19.576	0.043	0.043	0.000	0.000	0.000	0.000
73	A	2927	LEU	0	-0.014	-0.007	24.286	-0.129	-0.129	0.000	0.000	0.000	0.000
74	A	2928	VAL	0	0.001	-0.023	19.231	0.621	0.621	0.000	0.000	0.000	0.000
75	A	2929	GLY	0	-0.008	-0.027	20.533	-0.522	-0.522	0.000	0.000	0.000	0.000
76	A	2930	ASP	-1	-0.997	-0.963	21.767	11.081	11.081	0.000	0.000	0.000	0.000
77	A	2931	ASP	-1	-0.861	-0.939	21.885	12.488	12.488	0.000	0.000	0.000	0.000
78	A	2932	LEU	0	-0.110	-0.061	14.338	0.503	0.503	0.000	0.000	0.000	0.000
79	A	2933	VAL	0	0.033	0.027	17.527	-0.128	-0.128	0.000	0.000	0.000	0.000
80	A	2934	GLN	0	-0.041	-0.032	13.818	2.642	2.642	0.000	0.000	0.000	0.000
81	A	2935	VAL	0	-0.013	-0.011	15.324	-1.036	-1.036	0.000	0.000	0.000	0.000
82	A	2936	HIS	0	0.018	0.028	14.797	2.577	2.577	0.000	0.000	0.000	0.000
83	A	2937	VAL	0	0.007	-0.002	15.202	-1.070	-1.070	0.000	0.000	0.000	0.000
84	A	2938	GLY	0	0.022	0.021	16.062	1.162	1.162	0.000	0.000	0.000	0.000
85	A	2939	ILE	0	-0.010	-0.021	17.392	-0.414	-0.414	0.000	0.000	0.000	0.000
86	A	2940	TYR	0	-0.059	-0.047	19.910	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	2941	PRO	0	-0.052	-0.027	23.285	-0.073	-0.073	0.000	0.000	0.000	0.000
88	A	2942	GLU	-1	-0.895	-0.939	26.098	10.434	10.434	0.000	0.000	0.000	0.000
89	A	2943	ASP	-1	-0.867	-0.934	29.088	9.025	9.025	0.000	0.000	0.000	0.000
90	A	2944	THR	0	-0.161	-0.091	29.250	0.368	0.368	0.000	0.000	0.000	0.000
91	A	2945	GLY	0	-0.033	-0.013	28.940	0.287	0.287	0.000	0.000	0.000	0.000
92	A	2946	GLU	-1	-0.916	-0.955	27.787	10.466	10.466	0.000	0.000	0.000	0.000
93	A	2947	LEU	0	-0.032	-0.012	21.548	0.214	0.214	0.000	0.000	0.000	0.000
94	A	2948	ALA	0	0.096	0.045	24.816	-0.198	-0.198	0.000	0.000	0.000	0.000
95	A	2949	TYR	0	-0.030	-0.018	20.664	0.776	0.776	0.000	0.000	0.000	0.000
96	A	2950	LYS	1	0.940	0.967	21.207	-12.874	-12.874	0.000	0.000	0.000	0.000
97	A	2951	ILE	0	-0.030	-0.005	19.037	0.868	0.868	0.000	0.000	0.000	0.000
98	A	2952	TYR	0	-0.057	-0.047	19.009	-0.549	-0.549	0.000	0.000	0.000	0.000
99	A	2953	SER	0	-0.009	-0.016	19.427	1.044	1.044	0.000	0.000	0.000	0.000
100	A	2954	GLU	-1	-0.942	-0.961	20.808	11.479	11.479	0.000	0.000	0.000	0.000
101	A	2962	SER	0	-0.040	-0.026	23.636	0.144	0.144	0.000	0.000	0.000	0.000
102	A	2963	VAL	0	-0.018	-0.009	24.635	-0.489	-0.489	0.000	0.000	0.000	0.000
103	A	2964	VAL	0	-0.019	-0.023	24.238	0.658	0.658	0.000	0.000	0.000	0.000
104	A	2965	HIS	0	0.022	0.034	22.057	0.246	0.246	0.000	0.000	0.000	0.000
105	A	2966	SER	0	0.006	-0.008	23.445	-0.213	-0.213	0.000	0.000	0.000	0.000
106	A	2967	HIS	0	-0.030	-0.012	24.182	0.622	0.622	0.000	0.000	0.000	0.000
107	A	2968	GLY	0	0.052	0.031	25.645	-0.340	-0.340	0.000	0.000	0.000	0.000
108	A	2969	MET	0	0.004	0.023	25.887	0.485	0.485	0.000	0.000	0.000	0.000
109	A	2970	VAL	0	-0.035	-0.034	22.953	0.160	0.160	0.000	0.000	0.000	0.000
110	A	2971	GLU	-1	-0.833	-0.898	25.789	10.218	10.218	0.000	0.000	0.000	0.000
111	A	2972	PHE	0	-0.038	-0.022	20.656	0.210	0.210	0.000	0.000	0.000	0.000
112	A	2973	THR	0	-0.016	-0.019	26.329	-0.494	-0.494	0.000	0.000	0.000	0.000
113	A	2974	SER	0	-0.042	-0.018	28.379	0.322	0.322	0.000	0.000	0.000	0.000
114	A	2975	PHE	0	-0.006	-0.001	27.978	-0.368	-0.368	0.000	0.000	0.000	0.000
115	A	2976	VAL	0	-0.026	-0.022	32.189	0.008	0.008	0.000	0.000	0.000	0.000
116	A	2977	GLU	-1	-0.977	-0.986	35.430	7.676	7.676	0.000	0.000	0.000	0.000
117	A	2978	VAL	0	-0.023	0.007	31.182	0.046	0.046	0.000	0.000	0.000	0.000
118	A	2979	PRO	0	-0.007	0.012	33.439	-0.259	-0.259	0.000	0.000	0.000	0.000
119	A	2980	THR	0	-0.038	-0.037	35.040	0.152	0.152	0.000	0.000	0.000	0.000
120	A	2981	LEU	0	-0.006	0.000	36.405	-0.176	-0.176	0.000	0.000	0.000	0.000
121	A	2982	ASP	-1	-0.858	-0.934	39.099	7.101	7.101	0.000	0.000	0.000	0.000
122	A	2983	LEU	0	0.017	-0.004	36.513	-0.125	-0.125	0.000	0.000	0.000	0.000
123	A	2984	PRO	0	-0.026	-0.021	41.091	-0.114	-0.114	0.000	0.000	0.000	0.000
124	A	2985	ALA	0	0.017	0.018	44.410	-0.136	-0.136	0.000	0.000	0.000	0.000
125	A	2986	LEU	0	0.010	0.005	40.673	-0.089	-0.089	0.000	0.000	0.000	0.000
126	A	2987	GLN	0	-0.041	-0.025	40.961	0.133	0.133	0.000	0.000	0.000	0.000
127	A	2988	ALA	0	-0.057	-0.021	44.863	-0.099	-0.099	0.000	0.000	0.000	0.000
128	A	2989	GLU	-1	-0.952	-0.968	47.381	6.551	6.551	0.000	0.000	0.000	0.000
129	A	2990	SER	0	-0.080	-0.041	45.986	-0.047	-0.047	0.000	0.000	0.000	0.000
130	A	2991	SER	0	-0.034	-0.022	48.118	-0.111	-0.111	0.000	0.000	0.000	0.000
131	A	2992	GLU	-1	-0.975	-0.991	47.624	6.282	6.282	0.000	0.000	0.000	0.000
132	A	2993	ILE	0	-0.007	-0.011	43.439	0.144	0.144	0.000	0.000	0.000	0.000
133	A	2994	LEU	0	-0.029	0.006	42.579	-0.089	-0.089	0.000	0.000	0.000	0.000
134	A	2995	THR	0	-0.003	-0.016	41.247	0.202	0.202	0.000	0.000	0.000	0.000
135	A	2996	ALA	0	0.090	0.034	36.750	-0.025	-0.025	0.000	0.000	0.000	0.000
136	A	2997	ARG	1	0.898	0.942	38.704	-7.260	-7.260	0.000	0.000	0.000	0.000
137	A	2998	GLN	0	0.052	0.025	41.028	0.051	0.051	0.000	0.000	0.000	0.000
138	A	2999	CYS	0	0.042	0.045	39.543	-0.077	-0.077	0.000	0.000	0.000	0.000
139	A	3000	TYR	0	0.002	0.006	38.588	-0.116	-0.116	0.000	0.000	0.000	0.000
140	A	3001	GLU	-1	-0.965	-1.001	40.451	6.783	6.783	0.000	0.000	0.000	0.000
141	A	3002	LEU	0	0.003	0.018	44.071	-0.097	-0.097	0.000	0.000	0.000	0.000
142	A	3003	LEU	0	-0.074	-0.053	38.702	-0.017	-0.017	0.000	0.000	0.000	0.000
143	A	3004	LYS	1	0.972	0.993	42.449	-6.994	-6.994	0.000	0.000	0.000	0.000
144	A	3005	GLU	-1	-1.019	-0.991	43.400	6.142	6.142	0.000	0.000	0.000	0.000
145	A	3006	ARG	1	0.889	0.951	44.521	-6.696	-6.696	0.000	0.000	0.000	0.000
146	A	3007	GLY	0	0.031	0.016	44.629	0.074	0.074	0.000	0.000	0.000	0.000
147	A	3008	MET	0	-0.073	-0.035	40.667	0.046	0.046	0.000	0.000	0.000	0.000
148	A	3009	ALA	0	-0.016	-0.014	40.136	0.188	0.188	0.000	0.000	0.000	0.000
149	A	3010	ASP	-1	-0.798	-0.914	38.967	7.528	7.528	0.000	0.000	0.000	0.000
150	A	3011	HIS	0	-0.046	-0.021	30.717	-0.025	-0.025	0.000	0.000	0.000	0.000
151	A	3012	SER	0	-0.034	-0.001	31.871	-0.218	-0.218	0.000	0.000	0.000	0.000
152	A	3013	GLU	-1	-0.942	-0.979	27.946	10.206	10.206	0.000	0.000	0.000	0.000
153	A	3014	PHE	0	0.031	-0.003	32.271	0.084	0.084	0.000	0.000	0.000	0.000
154	A	3015	GLN	0	-0.022	-0.020	28.680	0.040	0.040	0.000	0.000	0.000	0.000
155	A	3016	GLY	0	0.037	0.038	29.629	0.047	0.047	0.000	0.000	0.000	0.000
156	A	3017	ILE	0	-0.046	-0.012	30.264	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	3018	ASP	-1	-0.840	-0.915	33.904	8.816	8.816	0.000	0.000	0.000	0.000
158	A	3019	GLN	0	-0.089	-0.061	35.921	-0.175	-0.175	0.000	0.000	0.000	0.000
159	A	3020	VAL	0	0.007	0.005	38.028	0.196	0.196	0.000	0.000	0.000	0.000
160	A	3021	TYR	0	-0.014	0.001	40.064	-0.276	-0.276	0.000	0.000	0.000	0.000
161	A	3022	ARG	1	0.977	0.997	42.582	-6.399	-6.399	0.000	0.000	0.000	0.000
162	A	3023	ALA	0	0.061	0.027	44.877	-0.180	-0.180	0.000	0.000	0.000	0.000
163	A	3024	PRO	0	-0.012	-0.015	46.620	0.075	0.075	0.000	0.000	0.000	0.000
164	A	3025	GLY	0	0.024	0.015	46.391	0.000	0.000	0.000	0.000	0.000	0.000
165	A	3026	HIS	0	-0.063	-0.029	41.864	0.278	0.278	0.000	0.000	0.000	0.000
166	A	3027	VAL	0	0.031	0.022	38.661	-0.141	-0.141	0.000	0.000	0.000	0.000
167	A	3028	LEU	0	0.016	0.020	37.561	0.180	0.180	0.000	0.000	0.000	0.000
168	A	3029	VAL	0	-0.025	-0.021	34.340	-0.161	-0.161	0.000	0.000	0.000	0.000
169	A	3030	LYS	1	0.877	0.941	35.105	-8.369	-8.369	0.000	0.000	0.000	0.000
170	A	3031	LEU	0	-0.026	-0.029	29.355	-0.026	-0.026	0.000	0.000	0.000	0.000
171	A	3032	SER	0	-0.018	-0.010	29.876	0.030	0.030	0.000	0.000	0.000	0.000
172	A	3033	LEU	0	-0.013	-0.002	24.946	0.006	0.006	0.000	0.000	0.000	0.000
173	A	3034	PRO	0	0.026	0.016	23.249	0.017	0.017	0.000	0.000	0.000	0.000
174	A	3035	SER	0	-0.007	0.002	22.179	0.188	0.188	0.000	0.000	0.000	0.000
175	A	3036	ILE	0	-0.017	-0.004	16.745	0.321	0.321	0.000	0.000	0.000	0.000
176	A	3037	THR	0	-0.019	-0.015	14.365	-0.738	-0.738	0.000	0.000	0.000	0.000
177	A	3038	MET	0	0.017	0.006	16.360	0.381	0.381	0.000	0.000	0.000	0.000
178	A	3039	GLU	-1	-0.899	-0.955	10.671	23.935	23.935	0.000	0.000	0.000	0.000
179	A	3040	THR	0	0.026	0.009	11.209	0.590	0.590	0.000	0.000	0.000	0.000
180	A	3041	ALA	0	-0.042	-0.043	13.082	0.183	0.183	0.000	0.000	0.000	0.000
181	A	3042	GLU	-1	-0.957	-0.947	12.612	21.054	21.054	0.000	0.000	0.000	0.000
182	A	3043	GLN	0	0.021	0.002	7.627	-0.982	-0.982	0.000	0.000	0.000	0.000
183	A	3044	LEU	0	-0.127	-0.055	13.392	-0.141	-0.141	0.000	0.000	0.000	0.000
184	A	3045	VAL	0	-0.004	0.003	16.466	-0.403	-0.403	0.000	0.000	0.000	0.000
185	A	3046	PHE	0	0.007	-0.004	19.951	-0.777	-0.777	0.000	0.000	0.000	0.000
186	A	3047	HIS	0	0.021	0.000	19.742	0.697	0.697	0.000	0.000	0.000	0.000
187	A	3048	PRO	0	0.007	-0.014	18.163	-0.311	-0.311	0.000	0.000	0.000	0.000
188	A	3049	SER	0	0.045	0.013	20.477	-0.202	-0.202	0.000	0.000	0.000	0.000
189	A	3050	LEU	0	-0.016	0.001	23.993	-0.515	-0.515	0.000	0.000	0.000	0.000
190	A	3051	LEU	0	0.034	0.012	25.689	-0.462	-0.462	0.000	0.000	0.000	0.000
191	A	3052	GLU	-1	-0.884	-0.951	25.675	10.947	10.947	0.000	0.000	0.000	0.000
192	A	3053	SER	0	-0.054	-0.018	28.633	-0.399	-0.399	0.000	0.000	0.000	0.000
193	A	3054	LEU	0	0.028	0.015	29.198	-0.400	-0.400	0.000	0.000	0.000	0.000
194	A	3055	LEU	0	0.037	0.041	31.457	-0.360	-0.360	0.000	0.000	0.000	0.000
195	A	3056	PRO	0	-0.005	-0.009	32.658	-0.324	-0.324	0.000	0.000	0.000	0.000
196	A	3057	SER	0	0.022	-0.013	34.542	-0.344	-0.344	0.000	0.000	0.000	0.000
197	A	3058	THR	0	-0.024	-0.008	34.845	-0.233	-0.233	0.000	0.000	0.000	0.000
198	A	3059	ARG	1	0.936	0.972	35.004	-8.825	-8.825	0.000	0.000	0.000	0.000
199	A	3060	TYR	0	0.019	0.017	39.451	-0.254	-0.254	0.000	0.000	0.000	0.000
200	A	3061	LEU	0	0.005	0.021	40.416	-0.189	-0.189	0.000	0.000	0.000	0.000
201	A	3062	ILE	0	-0.024	-0.024	39.389	-0.204	-0.204	0.000	0.000	0.000	0.000
202	A	3063	THR	0	-0.104	-0.083	43.204	-0.205	-0.205	0.000	0.000	0.000	0.000
203	A	3064	GLU	-1	-0.971	-0.973	45.421	6.219	6.219	0.000	0.000	0.000	0.000
204	A	3065	ALA	0	0.001	0.025	46.644	-0.133	-0.133	0.000	0.000	0.000	0.000
205	A	3066	THR	0	-0.081	-0.037	47.157	-0.193	-0.193	0.000	0.000	0.000	0.000
206	A	3075	GLN	0	-0.016	-0.030	36.421	0.045	0.045	0.000	0.000	0.000	0.000
207	A	3076	LEU	0	-0.039	-0.014	31.579	-0.048	-0.048	0.000	0.000	0.000	0.000
208	A	3077	ASP	-1	-0.743	-0.853	33.276	9.280	9.280	0.000	0.000	0.000	0.000
209	A	3078	GLY	0	-0.039	-0.020	29.131	0.187	0.187	0.000	0.000	0.000	0.000
210	A	3079	THR	0	-0.064	-0.037	28.721	0.361	0.361	0.000	0.000	0.000	0.000
211	A	3080	PHE	0	-0.056	-0.043	25.946	-0.078	-0.078	0.000	0.000	0.000	0.000
212	A	3081	THR	0	-0.012	0.012	31.045	0.084	0.084	0.000	0.000	0.000	0.000
213	A	3082	LEU	0	-0.060	-0.043	28.245	-0.073	-0.073	0.000	0.000	0.000	0.000
214	A	3083	GLU	-1	-0.892	-0.936	31.652	9.184	9.184	0.000	0.000	0.000	0.000
215	A	3084	GLU	-1	-0.911	-0.956	31.639	9.446	9.446	0.000	0.000	0.000	0.000
216	A	3085	LEU	0	-0.013	-0.009	24.846	-0.033	-0.033	0.000	0.000	0.000	0.000
217	A	3086	GLU	-1	-0.816	-0.879	28.490	9.901	9.901	0.000	0.000	0.000	0.000
218	A	3087	ILE	0	-0.008	-0.013	22.482	0.063	0.063	0.000	0.000	0.000	0.000
219	A	3088	TYR	0	-0.058	-0.071	26.285	0.050	0.050	0.000	0.000	0.000	0.000
220	A	3089	GLU	-1	-0.939	-0.970	25.019	11.142	11.142	0.000	0.000	0.000	0.000
221	A	3090	ASN	0	-0.049	-0.032	19.433	0.630	0.630	0.000	0.000	0.000	0.000
222	A	3091	HIS	0	-0.011	-0.002	16.265	-1.071	-1.071	0.000	0.000	0.000	0.000
223	A	3092	PRO	0	0.026	0.038	20.826	-0.370	-0.370	0.000	0.000	0.000	0.000
224	A	3093	ALA	0	-0.030	-0.020	24.109	0.167	0.167	0.000	0.000	0.000	0.000
225	A	3094	VAL	0	-0.011	-0.010	25.830	-0.371	-0.371	0.000	0.000	0.000	0.000
226	A	3095	LYS	1	0.893	0.944	28.024	-10.477	-10.477	0.000	0.000	0.000	0.000
227	A	3096	TYR	0	0.026	0.006	31.121	-0.239	-0.239	0.000	0.000	0.000	0.000
228	A	3097	ALA	0	0.020	0.013	32.037	0.272	0.272	0.000	0.000	0.000	0.000
229	A	3098	LEU	0	-0.050	-0.006	33.780	-0.265	-0.265	0.000	0.000	0.000	0.000
230	A	3099	ILE	0	-0.009	-0.007	34.835	0.184	0.184	0.000	0.000	0.000	0.000
231	A	3100	ARG	1	0.992	0.989	37.782	-7.739	-7.739	0.000	0.000	0.000	0.000
232	A	3101	PHE	0	0.016	0.001	39.612	0.179	0.179	0.000	0.000	0.000	0.000
233	A	3102	SER	0	-0.025	-0.003	39.431	-0.021	-0.021	0.000	0.000	0.000	0.000
234	A	3103	ASP	-1	-0.996	-0.993	41.393	6.698	6.698	0.000	0.000	0.000	0.000
235	A	3111	THR	0	0.032	-0.006	39.955	-0.076	-0.076	0.000	0.000	0.000	0.000
236	A	3112	ALA	0	-0.036	-0.015	39.993	-0.063	-0.063	0.000	0.000	0.000	0.000
237	A	3113	THR	0	0.001	0.022	37.972	0.254	0.254	0.000	0.000	0.000	0.000
238	A	3114	LEU	0	-0.038	-0.025	36.010	-0.200	-0.200	0.000	0.000	0.000	0.000
239	A	3115	ASP	-1	-0.830	-0.922	36.132	8.479	8.479	0.000	0.000	0.000	0.000
240	A	3116	ILE	0	-0.042	-0.035	31.867	-0.132	-0.132	0.000	0.000	0.000	0.000
241	A	3117	GLU	-1	-0.862	-0.911	32.962	8.712	8.712	0.000	0.000	0.000	0.000
242	A	3118	LEU	0	-0.002	0.002	27.697	-0.139	-0.139	0.000	0.000	0.000	0.000
243	A	3119	CYS	0	-0.006	0.011	30.587	0.069	0.069	0.000	0.000	0.000	0.000
244	A	3120	ASP	-1	-0.768	-0.878	29.889	9.747	9.747	0.000	0.000	0.000	0.000
245	A	3121	GLU	-1	-0.975	-1.022	31.393	8.992	8.992	0.000	0.000	0.000	0.000
246	A	3122	ALA	0	-0.049	-0.016	34.118	-0.293	-0.293	0.000	0.000	0.000	0.000
247	A	3123	GLY	0	0.033	0.022	35.046	-0.223	-0.223	0.000	0.000	0.000	0.000
248	A	3124	ARG	1	0.934	0.968	31.700	-9.421	-9.421	0.000	0.000	0.000	0.000
249	A	3125	ILE	0	-0.042	-0.023	31.570	0.268	0.268	0.000	0.000	0.000	0.000
250	A	3126	GLY	0	0.054	0.029	27.872	0.073	0.073	0.000	0.000	0.000	0.000
251	A	3127	ILE	0	-0.047	-0.027	24.400	0.384	0.384	0.000	0.000	0.000	0.000
252	A	3128	ARG	1	0.884	0.938	28.552	-9.216	-9.216	0.000	0.000	0.000	0.000
253	A	3129	MET	0	-0.044	-0.005	28.650	0.282	0.282	0.000	0.000	0.000	0.000
254	A	3130	ARG	1	0.945	0.968	31.831	-8.755	-8.755	0.000	0.000	0.000	0.000
255	A	3131	GLY	0	0.085	0.037	34.433	0.146	0.146	0.000	0.000	0.000	0.000
256	A	3132	PHE	0	-0.023	-0.020	29.821	0.143	0.143	0.000	0.000	0.000	0.000
257	A	3133	SER	0	0.010	0.008	34.043	-0.277	-0.277	0.000	0.000	0.000	0.000
258	A	3134	MET	0	-0.017	-0.011	32.001	0.375	0.375	0.000	0.000	0.000	0.000
259	A	3135	GLY	0	0.029	0.035	33.803	-0.322	-0.322	0.000	0.000	0.000	0.000
260	A	3136	SER	0	-0.058	-0.052	35.031	0.021	0.021	0.000	0.000	0.000	0.000
261	A	3137	GLU	-1	-0.987	-0.989	35.575	8.548	8.548	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2848:ASP)